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advancedpropertieschemaxon [2020/07/09 18:18] (current) flack
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 +====== ADVANCED PROPERTIES (ChemAxon) ======
  
 +**logP:** Logarithm of the octanol/water partition coefficient
 +
 +**logD (at pH=7.4):** Logarithm of the octanol/water distribution coefficient at pH=7.4
 +
 +**Negative charges (at pH=7.4):** Number of negative charges on the major microspecies at pH=7.4
 +
 +**Positive charges (at pH=7.4):** Number of positive charges on the major microspecies at pH=7.4
 +
 +**Total charge (at pH=7.4):** Total charge on the major microspecies at pH=7.4
 +
 +**Number of charges (at pH=7.4):** Number of charges on the major microspecies at pH=7.4
 +
 +**Strongest acidic pKa:** Lowest acidic pKa
 +
 +**Strongest basic pKa:** Highest basic pKa
 +
 +**Average charge (at pH=7.4):** Average charge of the microspecies population at pH=7.4
 +
 +**Isoelectric point:** pH value where the net charge of an ionizable molecule is zero
 +
 +**Exact mass:** Monoisotopic molecular mass calculated from the atomic masses of the most frequent natural isotopes
 +
 +**Mass:** Average molecular mass calculated from the atomic masses of all isotopes weighted by their natural occurrence
 +
 +**Molecular polarizability (at pH=7.4):** Molecular polarizability of the major microspecies at pH=7.4 calculated from atomic contributions
 +
 +**Aliphatic atoms:** Number of aliphatic atoms
 +
 +**Aliphatic bonds:** Number of aliphatic bonds
 +
 +**Aliphatic rings:** Number of aliphatic rings
 +
 +**Aromatic atoms:** Number of aromatic atoms
 +
 +**Aromatic bonds:** Number of aromatic bonds
 +
 +**Aromatic rings:** Number of aromatic rings
 +
 +**ASA (at pH=7.4):** Total solvent accessible surface area (in Angstrom<sup>2</sup>) of major microspecies at pH=7.4
 +
 +**ASA+ (at pH=7.4):** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all atoms with positive partial charge of major microspecies at pH=7.4
 +
 +**ASA- (at pH=7.4):** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all atoms with negative partial charge of major microspecies at pH=7.4
 +
 +**ASA_H (at pH=7.4):** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all hydrophobic (|qi|<0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4
 +
 +**ASA_P (at pH=7.4):** Solvent accessible surface area (in Angstrom<sup>2</sup>) of all polar (|qi|>0.125) atoms (|qi| is the absolute value of the partial charge of the atom) of major microspecies at pH=7.4
 +
 +**Bonds:** Number of bonds including bonds of hydrogen atoms
 +
 +**Chiral centers:** Number of tetrahedral stereogenic center atoms.
 +
 +**Hetero aliphatic rings:** Number of aliphatic heterocycles
 +
 +**Hetero aromatic rings:** Number of aromatic heterocycles
 +
 +**Hetero rings:** Number of heterocycles
 +
 +**PSA (at pH=7.4):** Topological polar surface area of the major microspecies at pH=7.4
 +
 +**PSA:** Topological polar surface area
 +
 +**Rotatable bonds:** Number of rotatable bonds
 +
 +**H-bond acceptors:** Number of hydrogen bond acceptor atoms
 +
 +**H-bond acceptors (at pH=7.4):** Number of hydrogen bond acceptor atoms of the major microspecies at pH=7.4
 +
 +**H-bond donors:** Number of hydrogen bond donor atoms
 +
 +**H-bond donors (at pH=7.4):** Number of hydrogen bond donor atoms of the major microspecies at pH=7.4
 +
 +**RO5 violations (at pH=7.4):** Number of [[http://en.wikipedia.org/wiki/Rule_of_five|rule-of-five]] violations of the major microspecies at pH=7.4
 +
 +**RO5 violations:** Number of [[http://en.wikipedia.org/wiki/Rule_of_five|rule-of-five]] violations
 +
 +**RO3 violations (at pH=7.4):** Number of [[http://www.nature.com/nrd/journal/v3/n8/box/nrd1467_BX1.html|rule-of-three]] violations of the major microspecies at pH=7.4
 +
 +**RO3 violations:** Number of [[http://www.nature.com/nrd/journal/v3/n8/box/nrd1467_BX1.html|rule-of-three]] violations
advancedpropertieschemaxon.txt · Last modified: 2020/07/09 18:18 by flack